Information card for entry 4085282

Structure parameters

• Chemical name: (μ^3^-1,3,5-Benzenetriethynyl)-hexakis(ethane-1,2-diylbis(diethylphosphine))-triiodo-triiron
• Formula: C75 H150 Fe3 I3 P12
• Calculated formula: C75 H150 Fe3 I3 P12
• SMILES: [Fe]12([P](CC[P]1(CC)CC)(CC)CC)([P](CC[P]2(CC)CC)(CC)CC)(C#Cc1cc(cc(c1)C#C[Fe]12([P](CC[P]1(CC)CC)(CC)CC)([P](CC[P]2(CC)CC)(CC)CC)I)C#C[Fe]12([P](CC[P]1(CC)CC)(CC)CC)([P](CC[P]2(CC)CC)(CC)CC)I)I.c1ccccc1
• Title of publication: Structural and Electronic Variations of sp/sp2Carbon-Based Bridges in Di- and Trinuclear Redox-Active Iron Complexes Bearing Fe(diphosphine)2X (X = I, NCS) Moieties
• Authors of publication: Lissel, Franziska; Blacque, Olivier; Venkatesan, Koushik; Berke, Heinz
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 2
• Pages of publication: 408
• a: 16.5273 ± 0.0005 Å
• b: 28.5966 ± 0.001 Å
• c: 20.0805 ± 0.0007 Å
• α: 90°
• β: 101.221 ± 0.004°
• γ: 90°
• Cell volume: 9309.1 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2208
• Residual factor for significantly intense reflections: 0.1298
• Weighted residual factors for significantly intense reflections: 0.3467
• Weighted residual factors for all reflections included in the refinement: 0.4288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No